3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C28H32N4O5 — CID 177175008

About 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 177175008) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 177175008
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• SMILES: CC1(C)Cc2ccc(CN3CCC(O)(c4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2O1
• InChI: InChI=1S/C28H32N4O5/c1-27(2)14-18-4-3-17(13-22(18)37-27)15-31-11-9-28(36,10-12-31)23-7-5-19-20(29-23)16-32(26(19)35)21-6-8-24(33)30-25(21)34/h3-5,7,13,21,36H,6,8-12,14-16H2,1-2H3,(H,30,33,34)
• InChIKey: XFPBHSAKZVCBDL-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 177175008) is 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is CC1(C)Cc2ccc(CN3CCC(O)(c4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2O1.

What is the InChIKey of 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The InChIKey is XFPBHSAKZVCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-27(2)14-18-4-3-17(13-22(18)37-27)15-31-11-9-28(36,10-12-31)23-7-5-19-20(29-23)16-32(26(19)35)21-6-8-24(33)30-25(21)34/h3-5,7,13,21,36H,6,8-12,14-16H2,1-2H3,(H,30,33,34).

What are the key properties of 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 504.59 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 177175008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).